GENERAL INFO

Title: 000024750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -700.966043417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1232 2.5118 -0.4895 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3218 -104.3879 -102.8350 19.9530 -6.6914 -0.0202

JOB |

Energies

Energy Value Units
SCF Done: -700.966054465 Eh
Zero-point correction 0.417496 Eh
Thermal correction to Energy 0.439213 Eh
Thermal correction to Enthalpy 0.440157 Eh
Thermal correction to Gibbs Free Energy 0.362885 Eh
Sum of electronic and zero-point Energies -700.548558 Eh
Sum of electronic and thermal Energies -700.526842 Eh
Sum of electronic and thermal Enthalpies -700.525898 Eh
Sum of electronic and thermal Free Energies -700.603170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1119 -2.5077 0.5552 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0338 -104.5060 -102.8891 -19.8220 7.2441 0.1172

Report data Creative Commons License
This HTML file Creative Commons License